N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 617476
• 分子式: C19H15N3O2S
• 平均质量: 349.4063
• 单一同位素质量: 349.08849774
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2scnc2cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)scn2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H15N3O2S/c1-22(19(23)14-7-8-16-18(9-14)25-12-20-16)11-15-10-17(21-24-15)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
• InChIKey: SRDGVMAXFRFVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.453486
• LogD (pH = 7.4): 3.4535587
• Log P: 3.4535596
• 摩尔折射率: 96.6968 cm^3
• 极化性: 38.671722 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4